3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride

C12H18Cl2N2O — CID 19890741

IUPAC3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCc1nc2n(c(=O)c1CCCl)C(C)CCC2.Cl
InChIInChI=1S/C12H17ClN2O.ClH/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11;/h8H,3-7H2,1-2H3;1H
InChIKeyLFZOYUBIHDBAPF-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.65
Rot. Bonds2

About 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride

3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 19890741) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID19890741
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCc1nc2n(c(=O)c1CCCl)C(C)CCC2.Cl
InChIInChI=1S/C12H17ClN2O.ClH/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11;/h8H,3-7H2,1-2H3;1H
InChIKeyLFZOYUBIHDBAPF-UHFFFAOYSA-N
XLogP2.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 19890741) is 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is Cc1nc2n(c(=O)c1CCCl)C(C)CCC2.Cl.
What is the InChIKey of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is LFZOYUBIHDBAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O.ClH/c1-8-4-3-5-11-14-9(2)10(6-7-13)12(16)15(8)11;/h8H,3-7H2,1-2H3;1H.
What are the key properties of 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?
3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 277.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,6-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 19890741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).